CID 22625906

1-(3-methoxyphenyl)cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C13H16O3
SMILES
COC1=CC=CC(=C1)C2(CCCC2)C(=O)O
InChI
InChI=1S/C13H16O3/c1-16-11-6-4-5-10(9-11)13(12(14)15)7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3,(H,14,15)
InChIKey
BDUMKMDZDPHFJH-UHFFFAOYSA-N
Compound name
1-(3-methoxyphenyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

220.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.5
[M+Na]+ 243.099158 155.8
[M-H]- 219.102664 154.8
[M+NH4]+ 238.143763 170.6
[M+K]+ 259.073098 153.5
[M+H-H2O]+ 203.107200 144.0
[M+HCOO]- 265.108141 170.5
[M+CH3COO]- 279.123791 183.8
[M+Na-2H]- 241.084606 152.5
[M]+ 220.10939142 148.0
[M]- 220.11048858 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe